4-[4-[difluoro-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylic acid

C21H18F2N4O3 — CID 155194748

IUPAC4-[4-[difluoro-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylic acid
SMILESO=C1Nc2ccc(C(F)(F)c3cnn(C4CCN(C(=O)O)CC4)c3)c3cccc1c23
InChIInChI=1S/C21H18F2N4O3/c22-21(23,12-10-24-27(11-12)13-6-8-26(9-7-13)20(29)30)16-4-5-17-18-14(16)2-1-3-15(18)19(28)25-17/h1-5,10-11,13H,6-9H2,(H,25,28)(H,29,30)
InChIKeyFQCAHNOSDFEEKU-UHFFFAOYSA-N
MW412.40 g/mol
LogP4.06
Rot. Bonds3

About 4-[4-[difluoro-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylic acid

4-[4-[difluoro-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylic acid (PubChem CID 155194748) has the molecular formula C21H18F2N4O3 and a molecular weight of 412.40 g/mol. Its IUPAC name is 4-[4-[difluoro-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-[difluoro-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylic acid
PubChem CID155194748
Molecular FormulaC21H18F2N4O3
Molecular Weight412.40 g/mol
Exact Mass412.13
IUPAC Name4-[4-[difluoro-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylic acid
SMILESO=C1Nc2ccc(C(F)(F)c3cnn(C4CCN(C(=O)O)CC4)c3)c3cccc1c23
InChIInChI=1S/C21H18F2N4O3/c22-21(23,12-10-24-27(11-12)13-6-8-26(9-7-13)20(29)30)16-4-5-17-18-14(16)2-1-3-15(18)19(28)25-17/h1-5,10-11,13H,6-9H2,(H,25,28)(H,29,30)
InChIKeyFQCAHNOSDFEEKU-UHFFFAOYSA-N
XLogP4.06
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.40
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[difluoro-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[4-[difluoro-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylic acid (CID 155194748) is 4-[4-[difluoro-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[4-[difluoro-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[4-[difluoro-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylic acid is O=C1Nc2ccc(C(F)(F)c3cnn(C4CCN(C(=O)O)CC4)c3)c3cccc1c23.
What is the InChIKey of 4-[4-[difluoro-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylic acid?
The InChIKey is FQCAHNOSDFEEKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N4O3/c22-21(23,12-10-24-27(11-12)13-6-8-26(9-7-13)20(29)30)16-4-5-17-18-14(16)2-1-3-15(18)19(28)25-17/h1-5,10-11,13H,6-9H2,(H,25,28)(H,29,30).
What are the key properties of 4-[4-[difluoro-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylic acid?
4-[4-[difluoro-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylic acid has a molecular weight of 412.40 g/mol, XLogP of 4.06, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[difluoro-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 155194748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).